1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H23F8N3O3 — CID 25231363

IUPAC1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OC(F)(F)c3ccc(C4CCC(C(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H23F8N3O3/c31-28(32,33)19-12-8-17(9-13-19)18-10-14-20(15-11-18)30(37,38)44-24-6-2-1-4-21(24)23-5-3-7-25(40-23)41-26(29(34,35)36)22(16-39-41)27(42)43/h1-7,10-11,14-17,19H,8-9,12-13H2,(H,42,43)
InChIKeyFROYOEJJBYORJZ-UHFFFAOYSA-N
MW625.52 g/mol
LogP8.62
Rot. Bonds7

About 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 25231363) has the molecular formula C30H23F8N3O3 and a molecular weight of 625.52 g/mol. Its IUPAC name is 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID25231363
Molecular FormulaC30H23F8N3O3
Molecular Weight625.52 g/mol
Exact Mass625.16
IUPAC Name1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3ccccc3OC(F)(F)c3ccc(C4CCC(C(F)(F)F)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H23F8N3O3/c31-28(32,33)19-12-8-17(9-13-19)18-10-14-20(15-11-18)30(37,38)44-24-6-2-1-4-21(24)23-5-3-7-25(40-23)41-26(29(34,35)36)22(16-39-41)27(42)43/h1-7,10-11,14-17,19H,8-9,12-13H2,(H,42,43)
InChIKeyFROYOEJJBYORJZ-UHFFFAOYSA-N
XLogP8.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.52
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 25231363) is 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3ccccc3OC(F)(F)c3ccc(C4CCC(C(F)(F)F)CC4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is FROYOEJJBYORJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F8N3O3/c31-28(32,33)19-12-8-17(9-13-19)18-10-14-20(15-11-18)30(37,38)44-24-6-2-1-4-21(24)23-5-3-7-25(40-23)41-26(29(34,35)36)22(16-39-41)27(42)43/h1-7,10-11,14-17,19H,8-9,12-13H2,(H,42,43).
What are the key properties of 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 625.52 g/mol, XLogP of 8.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[difluoro-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 25231363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).